5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione

C12H8BrF4NO3 — CID 61490653

IUPAC5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCOCC(F)(F)F)c2cc(F)c(Br)cc21
InChIInChI=1S/C12H8BrF4NO3/c13-7-3-6-9(4-8(7)14)18(11(20)10(6)19)1-2-21-5-12(15,16)17/h3-4H,1-2,5H2
InChIKeyWEATZISIEVEULH-UHFFFAOYSA-N
MW370.10 g/mol
LogP2.70
Rot. Bonds4

About 5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione

5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione (PubChem CID 61490653) has the molecular formula C12H8BrF4NO3 and a molecular weight of 370.10 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione
PubChem CID61490653
Molecular FormulaC12H8BrF4NO3
Molecular Weight370.10 g/mol
Exact Mass368.96
IUPAC Name5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCOCC(F)(F)F)c2cc(F)c(Br)cc21
InChIInChI=1S/C12H8BrF4NO3/c13-7-3-6-9(4-8(7)14)18(11(20)10(6)19)1-2-21-5-12(15,16)17/h3-4H,1-2,5H2
InChIKeyWEATZISIEVEULH-UHFFFAOYSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.10
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione?
The IUPAC name of 5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione (CID 61490653) is 5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione?
The canonical SMILES for 5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione is O=C1C(=O)N(CCOCC(F)(F)F)c2cc(F)c(Br)cc21.
What is the InChIKey of 5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione?
The InChIKey is WEATZISIEVEULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF4NO3/c13-7-3-6-9(4-8(7)14)18(11(20)10(6)19)1-2-21-5-12(15,16)17/h3-4H,1-2,5H2.
What are the key properties of 5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione?
5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione has a molecular weight of 370.10 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione is sourced from PubChem (CID 61490653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).